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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mode Specificity in the OH + HO 2 → H 2 O + O 2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

A reaction usually involves a few active modes while the other modes are largely preserved throughout the reaction as spectators. Excitation of an active mode is expected to promote the reaction, but depositing energy in a spectator mode typically has no effect, because of the differing ability for energy flow to the reaction coordinate. Here, we report a surprising case of mode specificity in a key radical–radical reaction OH + HO 2 → H 2 O + O 2 , where such canonical expectations fail to hold. Despite its spectator nature, the vibrational excitation of the OH reactant is shown at low collision energies to enhance the reactivity significantly. This unique effect can be attributed to the increased attraction with HO 2 due to the larger dipole of the stretched OH. At low collision energies, the stronger attraction increases the chance of capturing the reactants to form a hydrogen-bonded complex, thus of passing through the submerged barrier. The novel mechanism differs from the conventional vibrational enhancement via coupling to the reaction coordinate at the transition state, enriching our understanding of mode specificity in chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Abstract The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive materials. Disentangling these dynamics remains a critical goal for understanding photoactive materials. Here we investigate the photoinduced dynamics of the [Fe(bmip) 2 ] 2+ photosensitizer, where bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine, with simultaneous femtosecond-resolution Fe Kα and Kβ X-ray emission spectroscopy (XES) and X-ray solution scattering (XSS). This measurement shows temporal oscillations in the XES and XSS difference signals with the same 278 fs period oscillation. These oscillations originate from an Fe-ligand stretching vibrational wavepacket on a triplet metal-centered ( 3 MC) excited state surface. This 3 MC state is populated with a 110 fs time constant by 40% of the excited molecules while the rest relax to a 3 MLCT excited state. The sensitivity of the Kα XES to molecular structure results from a 0.7% average Fe-ligand bond length shift between the 1 s and 2p core-ionized states surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Low-cost calculation and analysis of 2D IR spectra of model diiron trinitrosyl complexes in the NO stretch region with vibrational perturbation theory

Two-dimensional infrared spectroscopy offers unique capabilities for probing vibrational coupling in complex metal–ligand systems. In this paper, we combine two-dimensional infrared spectroscopy with vibrational perturbation theory to investigate vibrational coupling in a diiron trinitrosyl complex across three stable redox states. Although these systems are challenging for electronic structure methods, we demonstrate that key features of experimental 2D IR spectra can be accurately reproduced using reduced-dimensional anharmonic calculations with a small harmonic frequency scaling. Analysis reveals that N–O stretching modes maintain high locality across all redox states, with coupling patterns that directly reflect variations in Fe–N bond strength. Using curvilinear coordinate analysis, we demonstrate these differences result from systematic changes in cubic anharmonic force constants rather than mode delocalization. Our results establish N–O stretches as sensitive probes of metal–ligand bonding strength, expanding the toolkit for studying biologically relevant nitrosyl complexes.

Moran, Hayden A. [Texas A&M University, College St↗
DOE OSTI2026

Phonon-mediated ultrafast dynamics in self-assembled monolayers of 4-mercaptobenzoic acid on gold

Non-equilibrium interactions between plasmonic metals and adsorbed molecules lie at the heart of emerging applications such as plasmonic photocatalysis and sensing, though the ultrafast charge and energy transfer mechanisms arising from these interactions are not well understood. Herein, we investigate the ultrafast dynamics of Au nano-islands tethered with a self-assembled monolayer (SAM) of electron-withdrawing 4-mercaptobenzoic acid (4MBA) molecules. Ultrafast UV-visible transient absorption spectroscopy following excitation of the interband transition in Au reveals three well-known, characteristic time constants that quantify electron–electron (el–el), electron–phonon (el–ph) and phonon–phonon (ph–ph) scattering lifetimes. When comparing the dynamics of bare Au and 4MBA-Au, we find that the el–ph and ph–ph scattering lifetimes are notably longer in 4MBA-Au. Density functional perturbation theory calculations ascribe the elongation in el–ph lifetimes in 4MBA-Au to the significant coupling of acoustic phonon modes of Au with certain molecular vibrations of 4MBA, leading to decreased spatial overlap between carrier electronic states and the acoustic modes. We speculate that the elongation of ph–ph scattering lifetimes in 4MBA-Au arises due to poor thermal conductivity of the SAM which disrupts efficient energy dissipation from Au to the environment, thus slowing down the thermalization of phonons. This work provides a glimpse into how molecular adsorbates modify the charge carrier and phonon dynamics of Au and sets the stage for further systematic exploration of plasmonic metal–molecule interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electronically induced defect creation at semiconductor/oxide interface revealed by time-dependent density functional theory

Carrier induced defect creation at the semiconductor-oxide interface has been known as the origin of electronic device degradation for a long time, but how exactly the interface lattice can be damaged by carriers (especially low-energy ones) remains unclear. Here we carry out real-time time-dependent density functional theory simulations on concrete Si/SiO 2 interfaces to study the interaction between excited electrons and interface bonds. We show that the normal interface Si-H bonds are generally resistant to electrons due to the delocalized nature and high energy level of the Si-H antibonding states, and due to the high-energy barrier to break the Si-H bond. However, if an additional hydrogen atom exists by attaching to a nearby oxygen atom (forming a “Si-H···H-O” complex), the Si-H bond will be greatly weakened, including the reduction of energy barrier for bond breaking, and the lowering of the antibonding state energy level which favors electron injection. Together with the multiple vibrational excitation process, the corresponding Si-H bond can be broken much more easily. Thus we propose that the Si-H···H-O complex will be the center for defect creation and device degradation. Finally, we also explain why such a center might be relatively easy to form during the hydrogen annealing process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

The Generalized Green’s function Cluster Expansion: A Python package for simulating polarons

We present an efficient implementation of the Generalized Green’s function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations) in model electron-phonon systems. The GGCE works at arbitrary temperature and is well suited for a variety of electron-phonon couplings, including, but not limited to, site and bond Holstein and Peierls (Su-SchriefferHeeger) couplings, and couplings to multiple phonon modes with different energy scales and coupling strengths. Quick calculations can be performed efficiently on a laptop using solvers from NumPy and SciPy, or in parallel at scale using the PETSc sparse linear solver engine.

36 MATERIALS SCIENCE↗
DOE OSTI2023

U.S. Offshore Wind Energy Noise Reduction Associated with Installation of Fixed-Bottom Foundations: Workshop Report

As offshore wind energy development grows in the United States, solutions are needed to reduce the underwater noise and substrate vibration generated during fixed-bottom turbine installation to help protect marine life. Monopiles are currently the main turbine foundation type installed globally and impact pile driving, the primary installation method, can be a major source of noise and vibration generation during wind farm construction. Opportunities exist to reduce the amount of noise and vibration produced during future offshore wind farm development. The use of alternative foundation types and installation methods, as well as innovative noise abatement technologies, would help reduce the potential detrimental effects on sensitive marine species. To explore these opportunities, the Department of Energy’s Wind Energy Technologies Office, in collaboration with the Bureau of Ocean Energy Management and the National Oceanic and Atmospheric Administration, funded the National Renewable Energy Laboratory and the Pacific Northwest National Laboratory to organize, host, and facilitate a virtual workshop in December 2022. The goal of the workshop was to gather input from the offshore wind energy community on noise reduction strategies for the installation of fixed-bottom offshore wind turbines in U.S. waters across multiple regions, including the U.S. Atlantic Coast, Gulf of Mexico, and Great Lakes to inform recommendations on future research. The joint lab team convened industry representatives, subject matter experts, and regulators to discuss potential pathways to reduce noise and vibration associated with fixed-bottom turbine installation, including the practicality of using alternative foundations and installation methods, the effectiveness of noise abatement technologies, as well as research and monitoring needs. In preparation for the workshop, the team invited experts to be part of a steering committee and worked with its members to help focus activities to meet the workshop goals. Additional pre-workshop activities included developing the invitee list and workshop agenda, reviewing existing Construction and Operations Plans (COP) for proposed offshore wind projects, distributing a brief questionnaire to industry representatives, and drafting the workshop discussion questions and Mural boards. In total, 128 workshop participants provided over 600 comments in response to the 17 group discussion questions used over two workshop sessions. Overarching recommendations highlighted across themes included future investments to provide data sharing, consistency, transparency, and opportunities for sharing best available science, knowledge, and expertise. The joint lab team synthesized the comments and identified four key research and development themes that could help advance the successful implementation of noise and vibration reduction strategies (see report). This report provides an overview of the workshop goals and scope, reviews the pre-workshop activities, presents brief summaries of participant feedback, and concludes with detailed research themes and recommendations for future investments. Appendix A includes the group discussion questions, Appendix B includes the results of the COP review, and Appendix C includes the results of the industry questionnaire. Overall, there was a high level of interest and engagement in the workshop. The sessions provided an opportunity for significant exchange of information between workshop participants from across sectors. Participants identified a variety of opportunities for next steps towards the noise reduction of offshore wind turbine installation in U.S. waters, including recommendations for future investments to provide certainty in the use of new technologies associated with alternative foundation types, noise abatement systems, and efficacy monitoring.

17 WIND ENERGY↗
NASA NTRS1977

Auroral recombination of N and O - A possible source for emission in the gamma and delta bands of NO

Radiative recombination of N and O provides a significant source for auroral emission in the gamma and delta bands of NO with selective population of vibrational levels in the A 2 Sigma(+) and C 2 Pi states. This mechanism may account for emissions detected near 2150 A. Models are derived for the auroral ionosphere and include estimates for the concentrations of N and NO. The concentration of NO is estimated to have a value of about 100 million per cu cm near 140 km in an IBC III aurora. The corresponding density for N is about 50 million per cu cm, and the concentration ratio NO(+)/O2(+) has a value of about 5.5.

Wofsy, S. C.↗
NASA NTRS1982

The dynamics and control of large flexible space structures-V

A general survey of the progress made in the areas of mathematical modelling of the system dynamics, structural analysis, development of control algorithms, and simulation of environmental disturbances is presented. The use of graph theory techniques is employed to examine the effects of inherent damping associated with LSST systems on the number and locations of the required control actuators. A mathematical model of the forces and moments induced on a flexible orbiting beam due to solar radiation pressure is developed and typical steady state open loop responses obtained for the case when rotations and vibrations are limited to occur within the orbit plane. A preliminary controls analysis based on a truncated (13 mode) finite element model of the 122m. Hoop/Column antenna indicates that a minimum of six appropriately placed actuators is required for controllability. An algorithm to evaluate the coefficients which describe coupling between the rigid rotational and flexible modes and also intramodal coupling was developed and numerical evaluation based on the finite element model of Hoop/Column system is currently in progress.

Bainum, P. M.↗
NASA NTRS1991

Imaging of molecular hydrogen and oxygen by single and two-photon fluorescence using laser and flashlamp sources

Two flow visualization techniques, i.e., simultaneous two-dimensional fluorescence imaging of H2 and O2 in a diffusion flame, and quasi-linear fluorescence imaging of O2, are presented. The first uses an injection-locked argon-fluoride excimer laser and a partial overlap of a two-photon ground state absorption in H2 with a single photon absorption from a vibrational level in O2. The second uses a simple, high-intensity ultraviolet flashlamp which provides a flux of photons in the 180-195 nm range, sufficient to produce a quasi-one-dimensional fluorescence image of hot/room temperature oxygen. Both techniques do not require that a seed material be introduced into the flow, they can image major flow constituents, and provide an instantaneous snapshot of the flow.

Diskin, Glenn S.↗
NASA NTRS1992

Techniques for Spectroscopic Measurements in an Arcjet Nozzle

A successful attempt has been made to gain optical access to the inside of an arcjet nozzle without changing internal thruster design or affecting performance characteristics. Both fiber optics and small open holes have been used for emission spectroscopy of a small, confined, high-temperature plasma source. The plasma was found to be in a highly nonequilibrium state, with electron excitation temperatures more than double the rotational or vibrational temperatures.

Zube, Dieter M.↗
NASA NTRS1993

Autonomous Deicing System For Airplane Wing

Prototype autonomous deicing system for airplane includes network of electronic and electromechanical modules at various locations in wings and connected to central data-processing unit. Small, integrated solid-state device, using long coils installed under leading edge, exciting small vibrations to detect ice and larger vibrations to knock ice off. In extension of concept, outputs of vibration sensors and other sensors used to detect rivet-line fractures, fatigue cracks, and other potentially dangerous defects.

Hickman, G. A.↗
NASA NTRS1993

Velocity distributions of hydrogen atoms and hydroxyl radicals produced through solar photodissociation of water

The velocity distributions of H and OH fragments produced through solar photodissociation of gaseous H2O molecules under collisionless conditions are presented. The calculations are carried out using: the most recently available absolute partial cross sections for the production of H and OH through photodissociation of H2O from its absorption onset at 1860 A down to 500 A; the newly available vibrational and rotational energy distributions of both the excited and ground state OH photofragments; the calculated cross sections for the total dissociation processes; and the integrated solar flux in 10 A increments from 500 to 1860 A in the continuum regions and the specific wavelength and flux at the bright solar lines. The calculated results show that the H atoms and the OH radicals produced exhibit multiple velocity groups. Since most current cometary modeling uses a single velocity of 20 km/sec associated with the photodissociation of H2O, the present results may be useful in interpreting the many peaks observed in the velocity distributions of the H Lyman alpha and H alpha of comets.

Wu, C. Y. R.↗
NASA NTRS1994

Forced response of mistuned bladed disks

Small mistuning can cause large, catastrophic changes in blade vibrational response whereby the amplitudes of vibration of some blades may increase by several hundred percent. This can produce 'rogue' blades and HCF failure. The free and forced responses may be highly sensitive to mistuning, and the tuned system predictions may be qualitatively in error and grossly underestimate blade forced response and overestimate fatigue life. Manufacturing tolerances, material non-uniformities, nonidentical root fixtures, and in-service degradation result in blade-to-blade differences that destroy cyclic symmetry in bladed discs. Therefore, a credible forced response prediction system for turbomachinery vibration must take mistuning into account. This report addresses these problems, states several objectives, and introduces NASA research program thrusts concerning this problem. This report was given during the NASA LeRC Workshop on Forced Response in Turbomachinery in August of 1993.

Pierre, Christophe↗
NASA NTRS2003

Laser-Ablated Ba(0.50)Sr(0.50)TiO3/LaAlO3 Films Analyzed Statistically for Microwave Applications

Scanning phased-array antennas represent a highly desirable solution for futuristic near-Earth and deep space communication scenarios requiring vibration-free, rapid beam steering and enhanced reliability. The current state-of-practice in scanning phased arrays is represented by gallium arsenide (GaAs) monolithic microwave integrated circuit (MMIC) technology or ferrite phase shifters. Cost and weight are significant impediments to space applications. Moreover, conventional manifold-fed arrays suffer from beam-forming loss that places considerable burden on MMIC amplifiers. The inefficiency can result in severe thermal management problems.

Romanofsky, Robert R.↗
NASA NTRS2014

Fuzzy Model-based Pitch Stabilization and Wing Vibration Suppression of Flexible Wing Aircraft.

This paper presents a fuzzy nonlinear controller to regulate the longitudinal dynamics of an aircraft and suppress the bending and torsional vibrations of its flexible wings. The fuzzy controller utilizes full-state feedback with input constraint. First, the Takagi-Sugeno fuzzy linear model is developed which approximates the coupled aeroelastic aircraft model. Then, based on the fuzzy linear model, a fuzzy controller is developed to utilize a full-state feedback and stabilize the system while it satisfies the control input constraint. Linear matrix inequality (LMI) techniques are employed to solve the fuzzy control problem. Finally, the performance of the proposed controller is demonstrated on the NASA Generic Transport Model (GTM).

Stability and Control↗
NASA NTRS1989

Calculation of flight vibration levels of the AH-1G helicopter and correlation with existing flight vibration measurements

Boeing Helicopters, together with other U.S. Helicopter manufacturers, participated in a finite element applications program to give the United States a superior capability to utilize finite element analysis models in support of helicopter airframe design. The program was sponsored by the NASA Langley Research Center. Under this program, an activity was sponsored to evaluate existing analysis methods applicable to calculate coupled rotor-airframe vibrations. The helicopter used in this evaluation was the AH-1G helicopter. The results of the Boeing Helicopters efforts are summarized. The planned analytical procedure is reviewed. Changes to the planned procedure are discussed, and results of the correlation study are presented.

Ditaranto, R. A.↗